GENERAL INFO

Title: 000099577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.378782490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5503 1.2496 -1.1025 3.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1041 -98.8529 -110.5110 -12.2580 -17.3401 6.4848

JOB |

Energies

Energy Value Units
SCF Done: -825.378787108 Eh
Zero-point correction 0.325556 Eh
Thermal correction to Energy 0.346117 Eh
Thermal correction to Enthalpy 0.347061 Eh
Thermal correction to Gibbs Free Energy 0.273281 Eh
Sum of electronic and zero-point Energies -825.053231 Eh
Sum of electronic and thermal Energies -825.032670 Eh
Sum of electronic and thermal Enthalpies -825.031726 Eh
Sum of electronic and thermal Free Energies -825.105506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4188 -1.2170 -1.3959 3.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7842 -95.0405 -113.1230 -15.9607 13.0563 -4.4622

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